Solvation implicit model

The GB equation is suitable for the description of solvent effects in molecular mechanics and dynamics [16], as well as in quantum mechanical calculations (17,18]. An excellent review of implicit solvation models, with more than 900 references, is given by Cramer and Truhlar [19]. 

Jaramillo A, Wodak SJ. Computational protein design is a challenge for implicit solvation models. Biophys J 2005 88 156-71. 

A. Schiiurmann, G. COSMO a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc., Perkins Trans. 1993, 799-805. (c) Klamt, A. Jonas, V. Burger, T. Lohrenz, J. C. W. Refinement and parametrization of COSMO-RS. J. Phys. Chem. A 1998, 102, 5074—5085. (d) For a more comprehensive treatment of solvation models, see Cramer, C. J. Truhlar, D. G. Implicit solvation models equilibria, structure, spectra, and dynamics. Chem. Rev. 1999, 99, 2161— 2200. 

Schaefer, M., Bartels, C., and Karplus, M. (1998). Solution conformations and thermodynamics of structured peptides Molecular dynamics simulation with an implicit solvation model./. Mol. Biol. 284, 835-848. 

New horizons for treating computationally challenging problems opened with the emergence of reliable implicit solvation models. For example, Simonson et al. [119]... 

C. J. Cramer and D. G. Truhlar, Implicit solvation models equilibria, structure, spectra,... 

In the development of solvation models, Cramer and Tmhalar have made several noteworthy contributions [8-11]. Most of the implicit solvation models do not include the effect of first solvation shell on the solute properties. This can be satisfactorily treated by finding the best effective radii within implicit models. In addition to the first-solvent-shell effects, dispersion interactions and hydrogen bonding are also important in obtaining realistic information on the solvent effect of chemical systems. 

Solvent effects can be incorporated into two kinds of solvation models, either those that consider each solvent molecule as an individual molecular species (explicit models), or those that deal with the averaged effect of the solvent molecules through use of a coarse-grained description of solvent (e.g., dielectric models, implicit solvent models, etc.). 

Fig. 1. Representation of the solvation models continuum or implicit model and explicit model.

Cramer, C. J. and Truhlar, D. G. 1999. Implicit Solvation Models Equilibria, Structure, Spectra, and Dynamics , Chem. Rev., 99, 2160. 

DFT was employed to study the mechanism of ammonolysis of phenyl formate in the gas phase, and the effect of various solvents on the title reaction was assessed by the polarizable continuum model (PCM). The calculated results show that the neutral concerted pathway is the most favourable one in the gas phase and in solution.24 The structure and stability of putative zwitterionic complexes in the ammonolysis of phenyl acetate were examined using DFT and ab initio methods by applying the explicit, up to 7H20, and implicit PCM solvation models. The stability of the zwitterionic tetrahedral intermediate required an explicit solvation by at least five water molecules with stabilization energy of approximately 35 kcalmol-1 25... 

You can conduct your reaction experiment in a solution-like environment. One of the options in the set-up window of a program is to let you to turn on an implicit solvation model (48). Such models attempt to account for the mutual interaction of the dipoles of the water molecules and the electron distribution in the solute molecule, as well as to account for the energy required to create a cavity in the bulk solvent to accommodate the solute. A very dilute solution is assumed, so the solute molecules do not see each other. Several implicit solvation modeling schemes have been proffered in the literature and are incorporated in various quantum mechanical programs. 

Implicit solvation models have proved themselves very effective in providing a computationally feasible way to simulate the microscopic environment of molecules in solution [1-3] accurate free energy of solvation can be computed, and the spectroscopic properties of solutes can be corrected to take into account solvent effects. 

A functional even more general than that in Equation (1.77) was given by Marcus [29] in order to describe a system where only a portion of the polarization is in equilibrium. However, also in this case, the functional is in terms of three-dimensional polarization fields and thus it cannot be readily introduced in an ASC implicit solvation model. 

The aim of this contribution was to review the efforts that have been made so far in the formulation of a Lagrangian for the implicit solvation model. The goal is to provide a simple and computationally efficient way to describe the very complex phenomenon of solvation, which involve a large number of molecules, by using a strongly reduced set of degrees of freedom. 

Cramer, C.J. and Truhlar, D.G., Implicit solvation models Equilibria, structure, spectra, and dynamics, Chem. Rev., 94, 2027-2094, 1999. 

One of the crucial parameters describing the solvation phenomena is the free energy change. The main idea in most implicit solvation models is the decomposition of the solvation free energy, AGsolv into the electrostatic and nonpolar part,... 

Implicit solvation models are an emergent field, which is widely applied in many computational simulations with a reasonable time cost.226-235... 

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